(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H25N3O3 — CID 98538712

IUPAC(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)CNc2cccc(O)c2)C1
InChIInChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/t14-,15-,18-/m0/s1
InChIKeyNIESREDNVAQROX-MPGHIAIKSA-N
MW355.44 g/mol
LogP1.45
Rot. Bonds5

About (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98538712) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98538712
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)CNc2cccc(O)c2)C1
InChIInChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/t14-,15-,18-/m0/s1
InChIKeyNIESREDNVAQROX-MPGHIAIKSA-N
XLogP1.45
TPSA77.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1R,9S)-11-[(2R)-2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6351729
(1S)-11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664856
11-[2-hydroxy-3-(2-methoxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3818132
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
(1R,9S)-11-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907306
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1427840
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
(1S,9S)-11-[(2S)-2-hydroxy-3-[(S)-prop-2-enylsulfinyl]propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98553775
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98538712) is (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(C[C@@H](O)CNc2cccc(O)c2)C1.
What is the InChIKey of (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NIESREDNVAQROX-MPGHIAIKSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/t14-,15-,18-/m0/s1.
What are the key properties of (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 355.44 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2S)-2-hydroxy-3-(3-hydroxyanilino)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98538712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).